GENERAL INFO
| Title: | hexanoic-MnIII_S1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3698 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C26H37MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2609.27845900 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2609.278459 | Eh |
Spin
S^2
S**2 before annihilation = 2.0203Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.1305 | 0.6538 | 2.8279 | 10.5381 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.6946 | -122.3261 | -175.2777 | 7.7232 | 7.6636 | -0.4548 |
Report data
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